N-[1-(thian-4-yl)piperidin-4-yl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 712421
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: C(=O)(C1Cc2c(OC1)cccc2)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H28N2O2S/c23-20(16-13-15-3-1-2-4-19(15)24-14-16)21-17-5-9-22(10-6-17)18-7-11-25-12-8-18/h1-4,16-18H,5-14H2,(H,21,23)
• InChIKey: YUEXWHZHZNUYAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(thian-4-yl)piperidin-4-yl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[1-(thian-4-yl)piperidin-4-yl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.599316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3882054
• LogD (pH = 7.4): -0.042010125
• Log P: 1.9748836
• 摩尔折射率: 103.1408 cm^3
• 极化性: 40.39459 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.07
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3